[AMBER] Backbone decomposition values all zero upon successful MMPBSA.py run

From: Miroslav Suruzhon via AMBER <amber.ambermd.org>
Date: Wed, 17 Aug 2022 13:24:32 +0100

Hello,

I’m running MMPBSA decomposition using MMPBSA.py which runs successfully using complex, receptor, and ligand .prmtop files. However, I noticed that although the decomposition is successful for the side chains the backbone contribution for all residues are set to zero. Is there any reason for this? My input file is below:

|Input file:
|--------------------------------------------------------------
|&general
|startframe=100, endframe=10000, interval=100
|verbose = 1,
|/
|&pb
|fillratio = 4.0, radiopt = 0,
|/
|&decomp
|idecomp = 2,
|dec_verbose = 3,
|print_res = ‘1, 2, ‘,
|/

Many thanks for the help.

Kind regards,
Miro

Miroslav Suruzhon MSc PhD
Molecular Dynamics Research Scientist
+44 (0) 7719 025700
Exscientia

The Schrödinger Building, Heatley Road, Oxford Science Park, Oxford, OX4 4GE

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Received on Wed Aug 17 2022 - 05:30:03 PDT